1-[2-(1,3-benzodioxol-5-yl)ethyl]-4a-hydroxy-3,4,5,6-tetrahydrocyclopenta[b]pyridin-2-one

C17H19NO4 — CID 590753

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-4a-hydroxy-3,4,5,6-tetrahydrocyclopenta[b]pyridin-2-one
SMILESO=C1CCC2(O)CCC=C2N1CCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO4/c19-16-5-8-17(20)7-1-2-15(17)18(16)9-6-12-3-4-13-14(10-12)22-11-21-13/h2-4,10,20H,1,5-9,11H2
InChIKeyYDYLEMOBWZLUJJ-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.99
Rot. Bonds3

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4a-hydroxy-3,4,5,6-tetrahydrocyclopenta[b]pyridin-2-one

1-[2-(1,3-benzodioxol-5-yl)ethyl]-4a-hydroxy-3,4,5,6-tetrahydrocyclopenta[b]pyridin-2-one (PubChem CID 590753) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4a-hydroxy-3,4,5,6-tetrahydrocyclopenta[b]pyridin-2-one.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-4a-hydroxy-3,4,5,6-tetrahydrocyclopenta[b]pyridin-2-one
PubChem CID590753
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-4a-hydroxy-3,4,5,6-tetrahydrocyclopenta[b]pyridin-2-one
SMILESO=C1CCC2(O)CCC=C2N1CCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO4/c19-16-5-8-17(20)7-1-2-15(17)18(16)9-6-12-3-4-13-14(10-12)22-11-21-13/h2-4,10,20H,1,5-9,11H2
InChIKeyYDYLEMOBWZLUJJ-UHFFFAOYSA-N
XLogP1.99
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4a-hydroxy-3,4,5,6-tetrahydrocyclopenta[b]pyridin-2-one with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 9036242
(3R)-1-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94032947
1,4-bis[2-(1,3-benzodioxol-5-yl)ethyl]piperazine
CID 137450994
4-amino-1-[2-(1,3-benzodioxol-5-yl)ethyl]pyrrolidin-2-one
CID 82159571
2-(1,3-benzodioxol-5-yl)-N-(3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 12925113
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
2-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5-dimethoxyisoindole-1,3-dione
CID 53354868
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(2-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 5181338
1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-one
CID 82132978
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-ol
CID 82480573
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848
2-(1,3-benzodioxol-5-yl)-1-(cyclopenten-1-yl)ethanone
CID 168896138

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4a-hydroxy-3,4,5,6-tetrahydrocyclopenta[b]pyridin-2-one?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4a-hydroxy-3,4,5,6-tetrahydrocyclopenta[b]pyridin-2-one (CID 590753) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4a-hydroxy-3,4,5,6-tetrahydrocyclopenta[b]pyridin-2-one.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4a-hydroxy-3,4,5,6-tetrahydrocyclopenta[b]pyridin-2-one?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4a-hydroxy-3,4,5,6-tetrahydrocyclopenta[b]pyridin-2-one is O=C1CCC2(O)CCC=C2N1CCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4a-hydroxy-3,4,5,6-tetrahydrocyclopenta[b]pyridin-2-one?
The InChIKey is YDYLEMOBWZLUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c19-16-5-8-17(20)7-1-2-15(17)18(16)9-6-12-3-4-13-14(10-12)22-11-21-13/h2-4,10,20H,1,5-9,11H2.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4a-hydroxy-3,4,5,6-tetrahydrocyclopenta[b]pyridin-2-one?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4a-hydroxy-3,4,5,6-tetrahydrocyclopenta[b]pyridin-2-one has a molecular weight of 301.34 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-4a-hydroxy-3,4,5,6-tetrahydrocyclopenta[b]pyridin-2-one is sourced from PubChem (CID 590753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).